Laxogenin
PubChem CID: 10950057
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Laxogenin, 1177-71-5, Laxogenine, 6-Oxotigogenin, UNII-HT7W184YG4, HT7W184YG4, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one, (25r)-3beta-hydroxy-5alpha-spirostan-6-one, (25R)-3.BETA.-HYDROXY-5.ALPHA.-SPIROSTAN-6-ONE, SPIROSTAN-6-ONE, 3-HYDROXY-, (3.BETA.,5.ALPHA.,25R)-, (2aS,4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-4-hydroxy-5',6a,8a,9-tetramethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2(1H)-one, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-19-one, 6-KETO-DIOSGENIN, SCHEMBL4027062, AKOS040752452, Q27280083, SPIROSTAN-6-ONE, 3-HYDROXY-, (3BETA,5ALPHA,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3C4CC5(CCCCC5)CC4CC32)C2CCCCC12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=O)[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CC5(CCCCO5)OC4CC32)C2CCCCC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CC5(CCCCO5)OC4CC32)C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOJKRRDDERNLBU-BOYSPROGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.843 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.337 |
| Synonyms | laxogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC |
| Compound Name | Laxogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.577999800000002 |
| Inchi | InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all